1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine hydrochloride

• ChemBase ID: 144342
• Molecular Formular: C8H13ClN2
• Molecular Mass: 172.65522
• Monoisotopic Mass: 172.07672611
• SMILES: CC1c2cccn2CCN1.Cl
• Canonical SMILES: CC1NCCn2c1ccc2.Cl
• InChI: InChI=1S/C8H12N2.ClH/c1-7-8-3-2-5-10(8)6-4-9-7;/h2-3,5,7,9H,4,6H2,1H3;1H
• InChIKey: BYFPEPRLQWBLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine hydrochloride
• IUPAC Traditional name: 1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine hydrochloride
• Synonyms: 1-Methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine hydrochloride

Database IDs

• MDL Number: MFCD08062598
• PubChem SID: 162238557
• PubChem CID: 45595362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7162527
• LogD (pH = 7.4): -0.011129513
• Log P: 1.000206
• Molar Refractivity: 41.2888 cm^3
• Polarizability: 16.123169 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H13ClN2

DETAILS

Sigma Aldrich - CBR01041

Analysis Note
may contain trace amounts of water
Other Notes
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Legal Information
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